CID 135570979

2150-53-0

Structural Information

Molecular Formula
C34H28N6O14S4
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H28N6O14S4/c1-15-9-17(3-6-23(15)37-39-25-8-5-21-26(56(46,47)48)14-27(57(49,50)51)31(36)30(21)33(25)41)18-4-7-24(16(2)10-18)38-40-32-28(58(52,53)54)12-19-11-20(55(43,44)45)13-22(35)29(19)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
JDAYVIYGKYPAMB-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

872.0546 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.061876 280.9
[M+Na]+ 895.043818 296.3
[M-H]- 871.047324 286.6
[M+NH4]+ 890.088423 288.9
[M+K]+ 911.017758 283.1
[M+H-H2O]+ 855.051860 269.3
[M+HCOO]- 917.052801 289.4
[M+CH3COO]- 931.068451 291.6
[M+Na-2H]- 893.029266 306.4
[M]+ 872.05405142 324.7
[M]- 872.05514858 324.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe